2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate

C18H15F3N4OS2 — CID 127028452

IUPAC2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESFC(F)(F)c1ccc(-c2nnc(CCSC(=S)NCc3cccnc3)o2)cc1
InChIInChI=1S/C18H15F3N4OS2/c19-18(20,21)14-5-3-13(4-6-14)16-25-24-15(26-16)7-9-28-17(27)23-11-12-2-1-8-22-10-12/h1-6,8,10H,7,9,11H2,(H,23,27)
InChIKeyKMKHTZIIYQYEHM-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.50
Rot. Bonds6

About 2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate

2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127028452) has the molecular formula C18H15F3N4OS2 and a molecular weight of 424.47 g/mol. Its IUPAC name is 2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127028452
Molecular FormulaC18H15F3N4OS2
Molecular Weight424.47 g/mol
Exact Mass424.06
IUPAC Name2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESFC(F)(F)c1ccc(-c2nnc(CCSC(=S)NCc3cccnc3)o2)cc1
InChIInChI=1S/C18H15F3N4OS2/c19-18(20,21)14-5-3-13(4-6-14)16-25-24-15(26-16)7-9-28-17(27)23-11-12-2-1-8-22-10-12/h1-6,8,10H,7,9,11H2,(H,23,27)
InChIKeyKMKHTZIIYQYEHM-UHFFFAOYSA-N
XLogP4.50
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Pyridine, 4-[5-[(phenylmethyl)thio]-1,3,4-oxadiazol-2-yl]-
CID 805390
Methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 888648
4-{5-[(4-Fluorobenzyl)thio]-1,3,4-oxadiazol-2-yl}pyridine
CID 975378
2-[4-({[5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)phenyl]acetic acid
CID 6539718
4-(5-{[(3-Fluorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine
CID 6539734
2-[(4-Fluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 1155333
3-[5-(4-Methyl-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 3135481
1-Phenyl-2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethan-1-one
CID 3136305
3-{5-[4-(Trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}pyridine
CID 850835
Pyridine, 3-(5-phenyl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-
CID 861609
N-[2-(2-fluorophenyl)ethyl]-2-[4-({[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)phenyl]acetamide
CID 6539716
4-({[5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)benzoic acid
CID 963533

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127028452) is 2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate is FC(F)(F)c1ccc(-c2nnc(CCSC(=S)NCc3cccnc3)o2)cc1.
What is the InChIKey of 2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is KMKHTZIIYQYEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS2/c19-18(20,21)14-5-3-13(4-6-14)16-25-24-15(26-16)7-9-28-17(27)23-11-12-2-1-8-22-10-12/h1-6,8,10H,7,9,11H2,(H,23,27).
What are the key properties of 2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 424.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127028452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).